1-(2-aminoethoxy)-3-(trifluoromethyl)benzene

• ChemBase ID: 114133
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(c1cc(OCCN)ccc1)(F)(F)F
• Canonical SMILES: NCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,4-5,13H2
• InChIKey: SZPFNMHSRXBFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-3-(trifluoromethyl)benzene
• Synonyms: {2-[3-(trifluoromethyl)phenoxy]ethyl}amine

Database IDs

• MDL Number: MFCD06212753
• PubChem SID: 162099608
• PubChem CID: 5236284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0651586
• LogD (pH = 7.4): 0.04047959
• Log P: 1.8964392
• Molar Refractivity: 46.4447 cm^3
• Polarizability: 17.357843 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.91776

Product Information

• Purity: 95+%